MMsINC Database Search


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MMsINC code: MMs03514396

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(cc1)CNC(=O)c1cc(OC(C)C)ccc1)cccc2

InChI:

InChI=1/C24H22N2O2S/c1-16(2)28-20-7-5-6-19(14-20)23(27)25-15-17-10-12-18(13-11-17)24-26-21-8-3-4-9-22(21)29-24/h3-14,16H,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8749 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -7.37448	SlogP: 5.9469	Reactive groups: 0

Topological Properties
Globularity: 0.0316331	Sterimol/B1: 2.37824	Sterimol/B2: 2.91749	Sterimol/B3: 4.85046
Sterimol/B4: 6.50154	Sterimol/L: 23.4653

Surface and Volume Properties
Accessible surface: 716.495	Positive charged surface: 408.795	Negative charged surface: 307.7	Volume: 391.375
Hydrophobic surface: 597.454	Hydrophilic surface: 119.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.